MMsINC Database Search


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MMsINC code: MMs01016603

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NCCCOC

InChI:

InChI=1/C15H20N2O3/c1-20-11-3-9-16-15(19)12-5-7-13(8-6-12)17-10-2-4-14(17)18/h5-8H,2-4,9-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1956 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.20405	SlogP: 1.5797	Reactive groups: 0

Topological Properties
Globularity: 0.0121031	Sterimol/B1: 2.68645	Sterimol/B2: 2.90858	Sterimol/B3: 3.27845
Sterimol/B4: 5.35137	Sterimol/L: 19.1679

Surface and Volume Properties
Accessible surface: 552.443	Positive charged surface: 405.188	Negative charged surface: 147.256	Volume: 273.375
Hydrophobic surface: 461.641	Hydrophilic surface: 90.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.